REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1f8v_1_F DATA FIRST_RESID 362 DATA SEQUENCE SKFWEGVLRV LNQISGTLSV IP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 362 S HA 0.000 nan 4.470 nan 0.000 0.327 362 S C 0.000 174.680 174.600 0.134 0.000 1.055 362 S CA 0.000 58.263 58.200 0.104 0.000 1.107 362 S CB 0.000 63.269 63.200 0.114 0.000 0.593 363 K N 0.219 120.705 120.400 0.142 0.000 2.438 363 K HA 0.441 4.761 4.320 -0.000 0.000 0.205 363 K C 0.613 177.295 176.600 0.137 0.000 1.033 363 K CA -0.081 56.277 56.287 0.119 0.000 1.089 363 K CB -0.096 32.435 32.500 0.053 0.000 0.857 363 K HN 0.295 nan 8.250 nan 0.000 0.522 364 F N 1.384 121.396 119.950 0.104 0.000 2.206 364 F HA -0.021 4.506 4.527 0.000 0.000 0.298 364 F C 1.912 177.811 175.800 0.165 0.000 1.090 364 F CA 1.140 59.207 58.000 0.110 0.000 1.323 364 F CB 0.069 39.137 39.000 0.113 0.000 1.028 364 F HN 0.269 nan 8.300 nan 0.000 0.492 365 W N 1.077 122.510 121.300 0.221 0.000 2.363 365 W HA -0.230 4.430 4.660 -0.000 0.000 0.296 365 W C 1.831 178.378 176.519 0.047 0.000 1.212 365 W CA 1.522 58.949 57.345 0.137 0.000 1.260 365 W CB -0.058 29.460 29.460 0.096 0.000 1.131 365 W HN 0.012 nan 8.180 nan 0.000 0.530 366 E N -0.072 120.104 120.200 -0.040 0.000 2.085 366 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 366 E C 2.419 178.867 176.600 -0.254 0.000 0.994 366 E CA 1.973 58.267 56.400 -0.176 0.000 0.801 366 E CB -1.140 28.522 29.700 -0.063 0.000 0.743 366 E HN 0.334 nan 8.360 nan 0.000 0.453 367 G N 0.147 108.804 108.800 -0.240 0.000 2.440 367 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 367 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 367 G C 1.738 176.450 174.900 -0.314 0.000 1.154 367 G CA 1.044 45.959 45.100 -0.307 0.000 0.767 367 G HN 0.206 nan 8.290 nan 0.000 0.552 368 V N 0.680 120.401 119.914 -0.322 0.000 2.295 368 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 368 V C 2.826 178.652 176.094 -0.446 0.000 1.049 368 V CA 1.218 63.332 62.300 -0.310 0.000 1.024 368 V CB -0.470 31.197 31.823 -0.261 0.000 0.648 368 V HN 0.219 nan 8.190 nan 0.000 0.447 369 L N -0.234 120.589 121.223 -0.666 0.000 2.042 369 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 369 L C 2.524 179.216 176.870 -0.296 0.000 1.076 369 L CA 1.842 56.358 54.840 -0.541 0.000 0.749 369 L CB -1.222 40.495 42.059 -0.570 0.000 0.893 369 L HN 0.279 nan 8.230 nan 0.000 0.432 370 R N -0.962 119.386 120.500 -0.255 0.000 2.070 370 R HA -0.139 4.201 4.340 -0.000 0.000 0.233 370 R C 2.177 178.390 176.300 -0.144 0.000 1.137 370 R CA 1.759 57.756 56.100 -0.172 0.000 0.945 370 R CB -0.224 29.981 30.300 -0.158 0.000 0.845 370 R HN 0.213 nan 8.270 nan 0.000 0.430 371 V N 1.394 121.216 119.914 -0.154 0.000 2.407 371 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 371 V C 2.268 178.304 176.094 -0.097 0.000 1.055 371 V CA 1.208 63.441 62.300 -0.112 0.000 1.049 371 V CB -0.513 31.247 31.823 -0.104 0.000 0.662 371 V HN 0.320 nan 8.190 nan 0.000 0.455 372 L N 0.803 121.950 121.223 -0.126 0.000 2.042 372 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 372 L C 2.037 178.861 176.870 -0.076 0.000 1.076 372 L CA 2.044 56.824 54.840 -0.100 0.000 0.749 372 L CB -1.274 40.700 42.059 -0.142 0.000 0.893 372 L HN 0.434 nan 8.230 nan 0.000 0.432 373 N N -1.513 117.135 118.700 -0.086 0.000 2.106 373 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 373 N C 1.658 177.138 175.510 -0.050 0.000 1.029 373 N CA 1.072 54.084 53.050 -0.063 0.000 0.848 373 N CB -0.081 38.365 38.487 -0.067 0.000 1.007 373 N HN 0.497 nan 8.380 nan 0.000 0.423 374 Q N 0.750 120.517 119.800 -0.055 0.000 2.096 374 Q HA -0.143 4.197 4.340 -0.000 0.000 0.204 374 Q C 1.960 177.940 176.000 -0.034 0.000 0.982 374 Q CA 1.233 57.009 55.803 -0.044 0.000 0.850 374 Q CB -0.350 28.359 28.738 -0.048 0.000 0.901 374 Q HN 0.638 nan 8.270 nan 0.000 0.422 375 I N -2.702 117.847 120.570 -0.034 0.000 3.735 375 I HA 0.112 4.282 4.170 -0.000 0.000 0.310 375 I C 1.723 177.829 176.117 -0.019 0.000 1.270 375 I CA 0.108 61.394 61.300 -0.023 0.000 1.207 375 I CB 0.180 38.168 38.000 -0.020 0.000 1.013 375 I HN -0.108 nan 8.210 nan 0.000 0.452 376 S N 2.078 117.765 115.700 -0.022 0.000 2.365 376 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 376 S C 1.977 176.570 174.600 -0.011 0.000 1.039 376 S CA 1.948 60.138 58.200 -0.017 0.000 1.033 376 S CB -0.650 62.538 63.200 -0.020 0.000 0.887 376 S HN 0.767 nan 8.310 nan 0.000 0.447 377 G N -0.196 108.597 108.800 -0.012 0.000 2.650 377 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.214 377 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.214 377 G C 1.302 176.198 174.900 -0.007 0.000 1.136 377 G CA 1.031 46.126 45.100 -0.009 0.000 0.789 377 G HN 0.482 nan 8.290 nan 0.000 0.536 378 T N 1.604 116.154 114.554 -0.007 0.000 2.770 378 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 378 T C 1.264 175.963 174.700 -0.002 0.000 1.039 378 T CA 0.035 62.132 62.100 -0.005 0.000 1.142 378 T CB -0.221 68.643 68.868 -0.006 0.000 0.868 378 T HN 0.119 nan 8.240 nan 0.000 0.435 379 L N 2.571 123.794 121.223 -0.001 0.000 2.581 379 L HA -0.055 4.285 4.340 -0.000 0.000 0.299 379 L C 1.896 178.767 176.870 0.002 0.000 1.261 379 L CA -0.105 54.736 54.840 0.002 0.000 0.866 379 L CB -0.030 42.031 42.059 0.003 0.000 1.113 379 L HN 0.289 nan 8.230 nan 0.000 0.514 380 S N 0.704 116.406 115.700 0.004 0.000 2.603 380 S HA 0.040 4.510 4.470 -0.000 0.000 0.229 380 S C 0.340 174.943 174.600 0.004 0.000 0.972 380 S CA -0.263 57.939 58.200 0.004 0.000 0.935 380 S CB -0.148 63.055 63.200 0.005 0.000 0.769 380 S HN 0.339 nan 8.310 nan 0.000 0.536 381 V N 1.889 121.805 119.914 0.004 0.000 2.417 381 V HA 0.410 4.530 4.120 -0.000 0.000 0.291 381 V C 0.960 177.056 176.094 0.003 0.000 1.024 381 V CA -0.686 61.616 62.300 0.004 0.000 0.861 381 V CB 1.424 33.251 31.823 0.006 0.000 0.985 381 V HN 0.338 nan 8.190 nan 0.000 0.436 382 I N 4.653 125.224 120.570 0.003 0.000 2.353 382 I HA 0.246 4.416 4.170 -0.000 0.000 0.248 382 I C 0.049 176.168 176.117 0.002 0.000 1.119 382 I CA 1.516 62.817 61.300 0.001 0.000 1.417 382 I CB -0.277 37.724 38.000 0.001 0.000 1.078 382 I HN 0.758 nan 8.210 nan 0.000 0.421 383 P HA 0.000 nan 4.420 nan 0.000 0.216 383 P CA 0.000 nan 63.100 nan 0.000 0.800 383 P CB 0.000 nan 31.700 nan 0.000 0.726